[4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone

C13H19ClN4O — CID 138710724

IUPAC[4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone
SMILESNc1cn(C2CCCN(C(=O)C3CC3)CC2)nc1Cl
InChIInChI=1S/C13H19ClN4O/c14-12-11(15)8-18(16-12)10-2-1-6-17(7-5-10)13(19)9-3-4-9/h8-10H,1-7,15H2
InChIKeyNRSMYKIECGJTTK-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.08
Rot. Bonds2

About [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone

[4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone (PubChem CID 138710724) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone
PubChem CID138710724
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name[4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone
SMILESNc1cn(C2CCCN(C(=O)C3CC3)CC2)nc1Cl
InChIInChI=1S/C13H19ClN4O/c14-12-11(15)8-18(16-12)10-2-1-6-17(7-5-10)13(19)9-3-4-9/h8-10H,1-7,15H2
InChIKeyNRSMYKIECGJTTK-UHFFFAOYSA-N
XLogP2.08
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-(4-hydroxypyrazol-1-yl)piperidin-1-yl]methanone
CID 166595328
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 138710500
(3-amino-1-cyclopentylpyrazol-4-yl)-piperidin-1-ylmethanone
CID 146680609
3-chloro-1-(oxetan-3-yl)pyrazol-4-amine
CID 165398729
[4-[4-(2-aminopropan-2-yl)triazol-1-yl]piperidin-1-yl]-cyclohexylmethanone
CID 46991450
[1-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56864360
cyclopentyl-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 46985353
[4-(4-aminophenyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 68588763
[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 138710508
(4-aminocyclohexyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60953970
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673516

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone (CID 138710724) is [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone is Nc1cn(C2CCCN(C(=O)C3CC3)CC2)nc1Cl.
What is the InChIKey of [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone?
The InChIKey is NRSMYKIECGJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c14-12-11(15)8-18(16-12)10-2-1-6-17(7-5-10)13(19)9-3-4-9/h8-10H,1-7,15H2.
What are the key properties of [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone?
[4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone has a molecular weight of 282.77 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 138710724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).